ACCESSION: MSBNK-Keio_Univ-KO002608
RECORD_TITLE: Cysteine S-sulfate; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID C127

CH$NAME: Cysteine S-sulfate
CH$NAME: S-Sulfo-L-cysteine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃H₇NO₅S₂
CH$EXACT_MASS: 200.97656
CH$SMILES: N[C@H](C(O)=O)CSS(O)(=O)=O
CH$IUPAC: InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
CH$LINK: CAS 1637-71-4
CH$LINK: KEGG C05824
CH$LINK: PUBCHEM SID:8119
CH$LINK: INCHIKEY NOKPBJYHPHHWAN-REOHCLBHSA-N
CH$LINK: COMPTOX DTXSID20167649

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 202
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-8910000000-8731b3ae0d4eda8996c3
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  57.200 143564.5 211
  71.100 287129.0 423
  73.200 678218.5 999
  81.100 24752.5 36
  82.900 29703.0 44
  85.200 49505.0 73
  94.900 14851.5 22
  97.200 94059.5 139
  105.100 29703.0 44
  106.900 54455.5 80
  108.800 59406.0 88
  111.200 89109.0 131
  120.100 24752.5 36
  125.200 54455.5 80
  139.200 39604.0 58
  149.400 138614.0 204
  153.300 29703.0 44
  157.200 138614.0 204
  167.300 237624.0 350
  170.000 49505.0 73
  174.200 24752.5 36
  184.300 24752.5 36
  185.200 371287.5 547
  202.200 272277.5 401
//